🚀 go-pugleaf

Jon wrote:
> 
> nuberpaul@nandomail.com (Paul Nuber) wrote in message news:<46223b20.0210172119.334bb773@posting.google.com>...
> > uncle Al wants it to work in windows, he may not have a fortran compiler.
> 
> g77 is available for windows, and is surprisingly good for the price.
> 
> > It is more easy with python.
> 
> The point was to provide something which a human with no in depth
> knowledge of programming has a good chance of understanding. Since
> fortran has been pretty stable since 1966, there's a better chance
> that a mature scientist has at least seen it before. For the python
> you posted, we needed to "import math", know about the range function,
> have some notion of objects to handle the file and realise that the
> line noise is a format statement. For the fortran you had to know to
> how to compile (g77 myfile.f), execute and save the results (a.exe >
> outputfile), and probably be aware of the implicit typing if you
> wanted to change it. For both you needed some idea of a loop, either
> "for" or "do" syntax. Both examples present their own problems for a
> programming novice, so without wanting to start a religous war, I
> don't understand why any one language is "more easy" than another. I
> would be interested to seen an implementation using recursion instead
> of loops, ideally in haskell, since I keep meaning to try and learn a
> bit of it.
> 
> Cheers,
> 
> Jon
> 
> PS: Since fortran is usually at least 10 times faster than plain
> python, I personally find that my development time for number
> crunching applications is correspondingly reduced :)

Whoa!  No pissing contests!  The best code is the code that works.

I've got an 80 A radius sphere of Te lattice courtesy of 

http://millenia.cars.aps.anl.gov/cgi-bin/atoms/atoms.cgi

on a good day.  (0200 hrs this past Saturday.  I figured everybody
else on the server with the program had either gone home or not come
in yet).  Cut out a wholly contained 90-90-90 degree block with the
same center, all six of whose sides exactly split the difference in
the lattice.

Take the block and translate it three or five times along -x and x. 
Take the string and translate it three or five times along -y and y. 
Take the plane and translate it three or five times along -z and z. 
Carve a humongous sphere out of the cube.  Each of the blocks is
perfect.  Only worry about the interfaces.

The x-direction is OK at all symmetrically paired boundaries if they
does not cut an atom.  The z-axis is only coherent at multiples of the
unit cell c-axis and always duplicates atoms - clean out the *.XYZ
file with software.  The y-axis requires some thought.  It doesn't
have a rational repeat distance.

A program that only runs addition and subtraction should run in real
time in Windows.  Probably.

-- 
Uncle Al
http://www.mazepath.com/uncleal/
 (Toxic URL! Unsafe for children and most mammals)
"Quis custodiet ipsos custodes?"  The Net!